2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

C10H16N2OS — CID 155719727

IUPAC2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCCN(C)c1cc(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-11-5-3-4-6-12(2)8-7-9(14)10(8)13/h7,11H,3-6H2,1-2H3
InChIKeyRJIRBWUNGBFPTC-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.09
Rot. Bonds6

About 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155719727) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155719727
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCCN(C)c1cc(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-11-5-3-4-6-12(2)8-7-9(14)10(8)13/h7,11H,3-6H2,1-2H3
InChIKeyRJIRBWUNGBFPTC-UHFFFAOYSA-N
XLogP1.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 155719727) is 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is CNCCCCN(C)c1cc(=S)c1=O.
What is the InChIKey of 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is RJIRBWUNGBFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-11-5-3-4-6-12(2)8-7-9(14)10(8)13/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 212.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155719727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).